Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior

Álvaro Vázquez-Mayagoitia; Rubicelia Vargas; Jeffrey A. Nichols; Patricio Fuentealba; Jorge Garza

doi:10.1016/j.cplett.2005.11.075

Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior

Álvaro Vázquez-Mayagoitia, Rubicelia Vargas, Jeffrey A. Nichols, Patricio Fuentealba, Jorge Garza

Emerging Cyber Systems Research

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

A linear relationship was found between the singlet-triplet excitation energy and the energy difference presented by the Kohn-Sham frontier molecular orbitals, independently of the used exchange-correlation functional and of the basis set functions quality. The relationship was explored in three different situations: (a) when the number of carbons is increased in an all-trans acetylene family; (b) rotation of the trans-butadiene around the single bond; (c) dissociation process of the molecules H₂ and FH. Additionally, it was found a strong relationship between the vertical singlet-triplet excitation energy obtained with the B3LYP and the multiconfiguration-self consistent methods.

Original language	English
Pages (from-to)	207-212
Number of pages	6
Journal	Chemical Physics Letters
Volume	419
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.11.075
State	Published - Feb 15 2006

Funding

Financial support for A.V.M was provided by CONACYT, México, through the scholarship 179850, respectively. The Millennium Nucleus for Applied Quantum Mechanics project P02-004-F, and FONDECYT Grants 1050294 and 7010649 supported part of this work.

Funders	Funder number
Fondo Nacional de Desarrollo Científico y Tecnológico	1050294, 7010649
Consejo Nacional de Ciencia y Tecnología	179850

Access to Document

10.1016/j.cplett.2005.11.075

Cite this

@article{af12fea403d04faca6174d672baf5c30,

title = "Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior",

abstract = "A linear relationship was found between the singlet-triplet excitation energy and the energy difference presented by the Kohn-Sham frontier molecular orbitals, independently of the used exchange-correlation functional and of the basis set functions quality. The relationship was explored in three different situations: (a) when the number of carbons is increased in an all-trans acetylene family; (b) rotation of the trans-butadiene around the single bond; (c) dissociation process of the molecules H2 and FH. Additionally, it was found a strong relationship between the vertical singlet-triplet excitation energy obtained with the B3LYP and the multiconfiguration-self consistent methods.",

author = "{\'A}lvaro V{\'a}zquez-Mayagoitia and Rubicelia Vargas and Nichols, {Jeffrey A.} and Patricio Fuentealba and Jorge Garza",

year = "2006",

month = feb,

day = "15",

doi = "10.1016/j.cplett.2005.11.075",

language = "English",

volume = "419",

pages = "207--212",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-3",

}

TY - JOUR

T1 - Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior

AU - Vázquez-Mayagoitia, Álvaro

AU - Vargas, Rubicelia

AU - Nichols, Jeffrey A.

AU - Fuentealba, Patricio

AU - Garza, Jorge

PY - 2006/2/15

Y1 - 2006/2/15

N2 - A linear relationship was found between the singlet-triplet excitation energy and the energy difference presented by the Kohn-Sham frontier molecular orbitals, independently of the used exchange-correlation functional and of the basis set functions quality. The relationship was explored in three different situations: (a) when the number of carbons is increased in an all-trans acetylene family; (b) rotation of the trans-butadiene around the single bond; (c) dissociation process of the molecules H2 and FH. Additionally, it was found a strong relationship between the vertical singlet-triplet excitation energy obtained with the B3LYP and the multiconfiguration-self consistent methods.

AB - A linear relationship was found between the singlet-triplet excitation energy and the energy difference presented by the Kohn-Sham frontier molecular orbitals, independently of the used exchange-correlation functional and of the basis set functions quality. The relationship was explored in three different situations: (a) when the number of carbons is increased in an all-trans acetylene family; (b) rotation of the trans-butadiene around the single bond; (c) dissociation process of the molecules H2 and FH. Additionally, it was found a strong relationship between the vertical singlet-triplet excitation energy obtained with the B3LYP and the multiconfiguration-self consistent methods.

UR - http://www.scopus.com/inward/record.url?scp=31544462058&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2005.11.075

DO - 10.1016/j.cplett.2005.11.075

M3 - Article

AN - SCOPUS:31544462058

SN - 0009-2614

VL - 419

SP - 207

EP - 212

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior

Abstract

Funding

Access to Document

Other files and links

Fingerprint

Cite this